Work

PhysECD: parity-aware equivariant prediction of electronic circular dichroism spectra

Year: 2026

Type: software

Abstract: Source code of PhysECD, a parity-aware E(3)-equivariant framework that predicts the excitation energies and transition dipoles generating an electronic circular dichroism (ECD) spectrum, with the scripts that prepare the CMCDS and SCECD training data, train and evaluate every model and baseline, and reproduce the quantitative results of the accompanying study (arXiv:2608.21892). The repository is hosted at https://github.com/Lloyd-Jahn/PhysECD; README.md in the archive documents installation and usage.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.22951956

Authors: Jiang, Yi, Chen, Letian, Shi, Runhan

Institutions: Shanghai Jiao Tong University, Shanghai Innovation Institute

Language: English

Topic: Molecular spectroscopy and chirality

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7214599196

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